Molecular Basis of Peptide Recognition by the TCR: Affinity Differences Calculated Using Large Scale Computing
نویسندگان
چکیده
منابع مشابه
Molecular basis of peptide recognition by the TCR: affinity differences calculated using large scale computing.
Free energy calculations of the wild-type and the variant human T cell lymphotropic virus type 1 Tax peptide presented by the MHC to the TCR have been performed using large scale massively parallel molecular dynamics simulations. The computed free energy difference (-1.86 +/- 0.44 kcal/mol) using alchemical mutation-based thermodynamic integration agrees well with experimental data (-2.9 +/- 0....
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ژورنال
عنوان ژورنال: The Journal of Immunology
سال: 2005
ISSN: 0022-1767,1550-6606
DOI: 10.4049/jimmunol.175.3.1715